(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]prop-2-enamide

C21H20N6O3 — CID 122288831

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCCNc1ccc(Nc2ccccn2)nn1
InChIInChI=1S/C21H20N6O3/c28-21(9-5-15-4-6-16-17(13-15)30-14-29-16)24-12-11-23-19-7-8-20(27-26-19)25-18-3-1-2-10-22-18/h1-10,13H,11-12,14H2,(H,23,26)(H,24,28)(H,22,25,27)/b9-5+
InChIKeyYWPNWYLCCMMJAV-WEVVVXLNSA-N
MW404.43 g/mol
LogP2.59
Rot. Bonds8

About (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]prop-2-enamide (PubChem CID 122288831) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]prop-2-enamide
PubChem CID122288831
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCCNc1ccc(Nc2ccccn2)nn1
InChIInChI=1S/C21H20N6O3/c28-21(9-5-15-4-6-16-17(13-15)30-14-29-16)24-12-11-23-19-7-8-20(27-26-19)25-18-3-1-2-10-22-18/h1-10,13H,11-12,14H2,(H,23,26)(H,24,28)(H,22,25,27)/b9-5+
InChIKeyYWPNWYLCCMMJAV-WEVVVXLNSA-N
XLogP2.59
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide
CID 122307398
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea
CID 42111816
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethylamino]ethyl]prop-2-enamide;hydrate;hydrochloride
CID 70245016
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
3-(1,3-benzodioxol-5-yl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 2915321
(E)-N-[2-[[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-3-phenylprop-2-enamide
CID 122326707
3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-pyridin-2-ylbenzamide
CID 126798212
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 5350424
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-2-yl)ethyl]prop-2-enamide
CID 115649605
(E)-3-(2-methylphenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]prop-2-enamide
CID 122288698
N-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 78778921

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]prop-2-enamide (CID 122288831) is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)NCCNc1ccc(Nc2ccccn2)nn1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]prop-2-enamide?
The InChIKey is YWPNWYLCCMMJAV-WEVVVXLNSA-N. The full InChI is InChI=1S/C21H20N6O3/c28-21(9-5-15-4-6-16-17(13-15)30-14-29-16)24-12-11-23-19-7-8-20(27-26-19)25-18-3-1-2-10-22-18/h1-10,13H,11-12,14H2,(H,23,26)(H,24,28)(H,22,25,27)/b9-5+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]prop-2-enamide has a molecular weight of 404.43 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]prop-2-enamide is sourced from PubChem (CID 122288831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).